Navigation

HEAS Data Platform · Materials Science Database

Ho5(ThAg)2

Alexandria ALEX

Alex-ID: agm012223744 · Space group: P2/m (#10)

Basic Information

Formula
Ho5(ThAg)2
Alex-ID
agm012223744
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.89
ų
Cell a
3.6235
Å
Cell b
8.1952
Å
Cell c
9.0744
Å
α angle
75.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(ThAg)2
Ho
5.00 · 55.6%
Th
2.00 · 22.2%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.0288
eV/atom
Corrected total energy
-43.6989
eV
Raw total energy
-43.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_114_spg12

Decomposition

Ho2Th HoTh HoAg

Computed at

2024-05-28 04:00:15.265041

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012223744).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012223744
data_agm012223744
_cell_length_a     3.62353
_cell_length_b     8.19516
_cell_length_c     9.07443
_cell_angle_alpha  75.50763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.89479
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.50000 0.87809 0.31251 1.00000
  Ho2 Ho 0.50000 0.12191 0.68749 1.00000
  Ho3 Ho 0.00000 0.19731 0.01085 1.00000
  Ho4 Ho 0.00000 0.80269 0.98915 1.00000
  Ho5 Ho 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.45282 0.19880 1.00000
  Th2 Th 0.50000 0.54718 0.80120 1.00000
  Ag1 Ag 0.00000 0.15833 0.38951 1.00000
  Ag2 Ag 0.00000 0.84167 0.61049 1.00000
Get direct link